Ixabepilone

C₂₇H₄₂N₂O₅SCAS 219989-84-1506.70 g/mol

Open in Covalent MOL file

Alcohol Alkene Epoxide Ether Ketone

Properties

Molecular formula: C₂₇H₄₂N₂O₅S
Molar mass: 506.70 g/mol
Exact mass: 506.2814 Da
logP: 4.89Crippen estimate
Polar surface area: 115.5 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 2
Stereocentres: S, S, R, S, S, R, Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed50% of notifiers
H301 Toxic if swallowed25% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H360 May damage fertility or the unborn child50% of notifiers
H361 Suspected of damaging fertility or the unborn child25% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child25% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure75% of notifiers
H400 Very toxic to aquatic life50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P319, P321, P330, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

219989-84-1

SMILES

C/C(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(O)=N1

InChIKey

FABUFPQFXZVHFB-PVYNADRNSA-N

InChI

InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

17-Oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)-
(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
BMS 247550
Azaepothilone B
BMS 247550-1
Ixempra

Work with Ixabepilone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Epothilone B152044-54-776 % similar Epothilone A152044-53-661 % similar Epothilone D189453-10-958 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook